2-{2-[2-(2-amino-3-phenylpropanamido)acetamido]-3-phenylpropanamido}acetic acid

• ChemBase ID: 103874
• Molecular Formular: C22H26N4O5
• Molecular Mass: 426.46564
• Monoisotopic Mass: 426.19031995
• SMILES: NC(Cc1ccccc1)C(=O)NCC(=O)NC(Cc1ccccc1)C(=O)NCC(=O)O
• Canonical SMILES: OC(=O)CNC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)C(Cc1ccccc1)N
• InChI: InChI=1S/C22H26N4O5/c23-17(11-15-7-3-1-4-8-15)21(30)24-13-19(27)26-18(22(31)25-14-20(28)29)12-16-9-5-2-6-10-16/h1-10,17-18H,11-14,23H2,(H,24,30)(H,25,31)(H,26,27)(H,28,29)
• InChIKey: QVOBNSFUVPLVPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[2-(2-amino-3-phenylpropanamido)acetamido]-3-phenylpropanamido}acetic acid
• IUPAC Traditional name: {2-[2-(2-amino-3-phenylpropanamido)acetamido]-3-phenylpropanamido}acetic acid
• Synonyms: PHE-GLY-PHE-GLY

Database IDs

• CAS Number: 59005-83-3
• PubChem SID: 162090727
• PubChem CID: 335053

CALCULATED PROPERTIES

• Acid pKa: 3.540448
• H Acceptors: 6
• H Donor: 5
• LogD (pH = 5.5): -2.2768452
• LogD (pH = 7.4): -2.4326217
• Log P: -2.2795742
• Molar Refractivity: 112.6397 cm^3
• Polarizability: 44.03858 Å^3
• Polar Surface Area: 150.62 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: -20°C